methyl 2-[3-[(E)-2-isocyano-3-[4-(methanesulfonamido)phenyl]-3-oxoprop-1-enyl]indol-1-yl]propanoate

C23H21N3O5S — CID 20646419

IUPACmethyl 2-[3-[(E)-2-isocyano-3-[4-(methanesulfonamido)phenyl]-3-oxoprop-1-enyl]indol-1-yl]propanoate
SMILES[C-]#[N+]/C(=C/c1cn(C(C)C(=O)OC)c2ccccc12)C(=O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C23H21N3O5S/c1-15(23(28)31-3)26-14-17(19-7-5-6-8-21(19)26)13-20(24-2)22(27)16-9-11-18(12-10-16)25-32(4,29)30/h5-15,25H,1,3-4H3/b20-13+
InChIKeyLXVJIKPXDNSRPX-DEDYPNTBSA-N
MW451.50 g/mol
LogP3.89
Rot. Bonds7

About methyl 2-[3-[(E)-2-isocyano-3-[4-(methanesulfonamido)phenyl]-3-oxoprop-1-enyl]indol-1-yl]propanoate

methyl 2-[3-[(E)-2-isocyano-3-[4-(methanesulfonamido)phenyl]-3-oxoprop-1-enyl]indol-1-yl]propanoate (PubChem CID 20646419) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is methyl 2-[3-[(E)-2-isocyano-3-[4-(methanesulfonamido)phenyl]-3-oxoprop-1-enyl]indol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-[(E)-2-isocyano-3-[4-(methanesulfonamido)phenyl]-3-oxoprop-1-enyl]indol-1-yl]propanoate
PubChem CID20646419
Molecular FormulaC23H21N3O5S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Namemethyl 2-[3-[(E)-2-isocyano-3-[4-(methanesulfonamido)phenyl]-3-oxoprop-1-enyl]indol-1-yl]propanoate
SMILES[C-]#[N+]/C(=C/c1cn(C(C)C(=O)OC)c2ccccc12)C(=O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C23H21N3O5S/c1-15(23(28)31-3)26-14-17(19-7-5-6-8-21(19)26)13-20(24-2)22(27)16-9-11-18(12-10-16)25-32(4,29)30/h5-15,25H,1,3-4H3/b20-13+
InChIKeyLXVJIKPXDNSRPX-DEDYPNTBSA-N
XLogP3.89
TPSA98.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[3-[(E)-2-isocyano-3-[4-(methanesulfonamido)phenyl]-3-oxoprop-1-enyl]indol-1-yl]propanoate with MolForge

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Related Compounds

ethyl 2-[3-[(E)-3-[4-(ethylsulfonylamino)phenyl]-2-isocyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 20646413
4-[(5Z)-3-isocyano-5-[[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid
CID 18724926
methyl 2-(3-methoxyindol-1-yl)propanoate
CID 162779328
methyl 1-[2-[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl]oxy-2-oxoethyl]indole-3-carboxylate
CID 43032351
4-[3-ethoxycarbonyl-4-[(E)-3-[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 91132197
4-[(5Z)-3-ethyl-5-[[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid
CID 59870408
[8-isocyano-2-[4-(methanesulfonamido)benzoyl]-9-[4-(methanesulfonamido)phenyl]-9-oxonona-1,3,5,7-tetraenylidene]azanide
CID 72592692
methyl 4-[6-(methanesulfonamido)-1-propan-2-ylindol-3-yl]benzoate
CID 67101095
methyl 2-(4-fluoroindol-1-yl)propanoate
CID 59466070
methyl (2R)-2-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate
CID 126327290
tert-butyl 2-(3-bromoindol-1-yl)propanoate
CID 66338478
(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(1-propan-2-ylindol-3-yl)prop-2-enamide
CID 6270766

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(E)-2-isocyano-3-[4-(methanesulfonamido)phenyl]-3-oxoprop-1-enyl]indol-1-yl]propanoate?
The IUPAC name of methyl 2-[3-[(E)-2-isocyano-3-[4-(methanesulfonamido)phenyl]-3-oxoprop-1-enyl]indol-1-yl]propanoate (CID 20646419) is methyl 2-[3-[(E)-2-isocyano-3-[4-(methanesulfonamido)phenyl]-3-oxoprop-1-enyl]indol-1-yl]propanoate.
What is the SMILES notation for methyl 2-[3-[(E)-2-isocyano-3-[4-(methanesulfonamido)phenyl]-3-oxoprop-1-enyl]indol-1-yl]propanoate?
The canonical SMILES for methyl 2-[3-[(E)-2-isocyano-3-[4-(methanesulfonamido)phenyl]-3-oxoprop-1-enyl]indol-1-yl]propanoate is [C-]#[N+]/C(=C/c1cn(C(C)C(=O)OC)c2ccccc12)C(=O)c1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of methyl 2-[3-[(E)-2-isocyano-3-[4-(methanesulfonamido)phenyl]-3-oxoprop-1-enyl]indol-1-yl]propanoate?
The InChIKey is LXVJIKPXDNSRPX-DEDYPNTBSA-N. The full InChI is InChI=1S/C23H21N3O5S/c1-15(23(28)31-3)26-14-17(19-7-5-6-8-21(19)26)13-20(24-2)22(27)16-9-11-18(12-10-16)25-32(4,29)30/h5-15,25H,1,3-4H3/b20-13+.
What are the key properties of methyl 2-[3-[(E)-2-isocyano-3-[4-(methanesulfonamido)phenyl]-3-oxoprop-1-enyl]indol-1-yl]propanoate?
methyl 2-[3-[(E)-2-isocyano-3-[4-(methanesulfonamido)phenyl]-3-oxoprop-1-enyl]indol-1-yl]propanoate has a molecular weight of 451.50 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(E)-2-isocyano-3-[4-(methanesulfonamido)phenyl]-3-oxoprop-1-enyl]indol-1-yl]propanoate is sourced from PubChem (CID 20646419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).